We’ve launched an OpenFE failure cases repo! Share reproducible crashes, NaNs, and high errors. Contribute here: github.com/OpenFreeEner...

GitHub - OpenFreeEnergy/openfe-failure-cases: A collection of reproducible openfe protocol failure cases resulting in NaN results.

A collection of reproducible openfe protocol failure cases resulting in NaN results. - OpenFreeEnergy/openfe-failure-cases

github.com

The first OpenFE office hours is happening now! Drop in and ask us... just about anything. us06web.zoom.us/j/8786874122...

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If you're at #CCPBioSim2026, look for @ialibay.bsky.social and Joshua Horton!

'Alchemical' was not an allowed word in the NYT 'Spelling Bee' today.

This study has been two years in the making and the results have already been widely discussed and compared against, but the paper is finally out in JCIM today! pubs.acs.org/doi/10.1021/...

Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE

Accurately measuring compound binding affinities is key to driving the pharmaceutical development process. Rigorous physics-based in silico approaches, particularly alchemical free energy methods, hav...

pubs.acs.org

openfe now supports simulations of membrane proteins! openfree.energy/science/upda...

See you in Bristol this summer! Our Science Lead @ialibay.bsky.social will be at the CCPBioSim Biomolecular Simulation Conference, July 6-8th, to talk about OpenFE. shop.bris.ac.uk/conferences-...

Modern molecular modeling needs a new mode of software development. Consortia like Open Free Energy build shared tools and release code under open licenses. @omsf.io aligns incentives across stakeholders, enabling an ecosystems that elevates the entire community. pubs.acs.org/doi/10.1021/...

The Open Molecular Software Foundation (OMSF) and the Growing Role of Open Source Software in Molecular Modeling

The increasing importance and predictive power of modern molecular modeling, driven by physics- and machine-learning-based methods, necessitates a new collaborative architecture to replace the isolate...

pubs.acs.org

We’re pleased to announce the 2026 OpenFF Virtual Workshops! Please join us in March and April for workshops on: - Simulating Post-Translationally Modified Proteins with the OpenFF Rosemary Alpha - Fitting a SMIRNOFF Force Field with PyTorch Details linked: docs.openforcefield.org/en/latest/wo...

Check out the recent webinar that our own Alyssa Travitz gave to @sbgrid.bsky.social, introducing our software! youtu.be/nCvg13F9Pco

Open Free Energy

YouTube video by SBGrid Consortium

youtu.be

Join our software webinar on February 10th to hear from Alyssa Travitz of the @omsf.io on @openfree.energy: An Open Source Ecosystem for Calculating Free Energies. Tuesday, February 10, 2026 - 12:00pm ET Register here: buff.ly/N7AYdjp #SBGrid #Webinars #StructuralBiology

Webinars

The SBGrid Consortium is an innovative global research computing group operated out of Harvard Medical School. SBGrid provides the global structural biology community with support for research…

buff.ly

Hey folks, @omsf.io is hiring a UX Engineer, our first in the org! We are looking for someone to work with us to build new experiences for computational chemists on a part-time contract basis! If this sounds cool, please apply! We would love to have you! omsf.io/community/jo...

What if you could tap into the computational power of thousands of volunteers worldwide to accelerate your drug discovery efforts? That’s what we’ve done by integrating alchemiscale and @openfree.energy with Folding@Home! Read more: alchemiscale.org/advancements... #openscience #drugdiscovery

In October of 2025 we released alchemiscale v0.7.0, and followed this up with v0.7.1 and v0.7.2. We wanted to take a moment to highlight these releases, and the improvements they bring for @openfree.energy users! alchemiscale.org/advancements... #compchem #opensource #alchemistry #openscience

OpenBind is a new open science effort to dramatically increase the number of protein:ligand structures in the PDB, pairing this with high-quality affinity data to enable a new generation of predictive structure and affinity models for drug discovery. Check it out: openbind.ai

OpenBind@openbind.bsky.social · 7mo ago

Join our mailing list for early access to AI-driven drug discovery insights & breakthroughs through the #OpenBind initiative. https://loom.ly/Vro7Lo8

Exciting news! We have a new website: omsf.io/alchemistry Your one-stop shop for everything related to our conference community. 🎉 BTW, registration is now open, so head over to secure your spot! We'll be sharing updates and details about the event. Bookmark it as there's plenty more to come!

OpenFE is ready for production! chemrxiv.org/engage/chemr... In collaboration with our industry partners, we ran benchmarking simulations of our hybrid-topology RBFE protocol on a large collection of both public and private protein-ligand binding datasets. #compchem

Large-scale collaborative assessment of binding free energy calculations for drug discovery using OpenFE

Accurately measuring compound binding affinities is key to driving the pharmaceutical development process. Rigorous physics-based in silico approaches, particularly alchemical free energy methods, hav...

chemrxiv.org

Jeff Wagner and Jen Clark ran a workshop at the @mdanalysis.bsky.social UGM in Arizona last week, in coordination with the @openfree.energy team.

Our command line interface (CLI) is designed to provide easy access to our tested, production-ready workflow. But if you are developing new methods or pioneering workflows, you may need the power and flexibility of our application programming interface (API) in #Python. #compchem

We've just released openfe v1.7, which includes includes new protocols for Separated Topologies and Absolute Binding Free Energies, as well as up to 2x faster simulations using the default settings. openfree.energy/science/upda...

We tested Sage 2.3.0rc2 from @openforcefield.org in RBFE benchmarks and found it improves accuracy on some of our benchmark systems like p38. Can't wait to see the GNN charge model become default!

We’re pleased to announce Sage 2.3.0 Release Candidate 2 (rc2)! Sage 2.3.0 will be the first OpenFF force field to use the AshGC neural network charge model, which was trained to AM1BCC ELF10 charges, and allows for rapid charge assignment for molecules with hundreds or thousands of heavy atoms.

Save the date, my fellow computational alchemists! The upcoming '26 Workshop on Free Energy Methods in Drug Design will be held in Barcelona, Spain, on May 4-6, 2026. The registration link will be sent soon!

OpenFE is being used to predict affinity of molecular glues! Check out the new preprint from the team at Ternary Therapeutics: chemrxiv.org/engage/chemr...

Optimizing Molecular Glues Using Free Energy Perturbation and Cofolding Methods

Molecular glues, a class of small molecules that induce protein-protein interactions, hold significant promise as a therapeutic modality, offering access to new biology unlocking new protein targets w...

chemrxiv.org

Did you know you can use custom force field parameters in OpenFE? Try out this cookbook to learn more! docs.openfree.energy/en/latest/co... #compchem

Alchemical free energy simulations will remain a crucial step in teh drug design process for their accuracy and reliability, especially in binding pockets that rearrange to accommodate different ligands. www.deepmirror.ai/post/boltz-2... #opensource #compchem #boltz2

Evaluating Boltz-2 on Real Drug Targets: Does it work? | deepmirror

Evaluating Boltz-2 on Real Drug Targets: Does it work?

deepmirror.ai

It's exciting to see our software used as a benchmark for cutting-edge AI methods!

Gabriele Corso@gcorso.bsky.social · last yr.

On the standard FEP+ affinity benchmark, whose targets were held out of training, Boltz-2 achieves an average Pearson of 0.62—comparable to OpenFE, a widely adopted open-source FEP pipeline, while being over 1000x faster!

This poster illustrates the substantial flexibility of the open source @openfree.energy ecosystem, enabling unconventional approaches for applying free energy methods. As this ecosystem continues to evolve, I'm excited to see what users do with the advancements we make!

If you weren't at @feworkshop.bsky.social in Boston last week, you missed Hannah Baumann giving the first sneak peek at results from our partner benchmarking study! Fortunately for you, Josh Horton wrote up a blog post about the early results: blog.omsf.io/the-free-ene... #compChem

The Free Energy of Everything: Benchmarking OpenFE

Written by: Josh Horton, PhD Who is OpenFE and what do they do? Open Free Energy (OpenFE) sits at the nexus of academia and industry. We are developing an open-source software ecosystem for alchem...

blog.omsf.io

Aniket Margakar from Boehringer demonstrated how they use @omsf.io tools in house, praising both the tools and teams -- that's what we like to hear! He highly recommends NAGL and bespokefit for fast charge assignment and parameterization, and @openfree.energy for FE calcs